(11-azaniumyl-5-carboxy-1-oxidanyl-1-oxidanylidene-undecan-6-yl)azanium; [6-azaniumyl-1-(7-oxidanylideneazepan-2-yl)hexyl]azanium; decanedioate

Systemtic Name: (11-azaniumyl-5-carboxy-1-oxidanyl-1-oxidanylidene-undecan-6-yl)azanium; [6-azaniumyl-1-(7-oxidanylideneazepan-2-yl)hexyl]azanium; decanedioate Openeye Name: (6-azaniumyl-7-carboxy-11-hydroxy-11-oxo-undecyl)ammonium; [6-azaniumyl-1-(7-oxoazepan-2-yl)hexyl]ammonium; decanedioate CAS Name: (11-ammonio-5-carboxy-1-hydroxy-1-oxoundecan-6-yl)ammonium; [6-ammonio-1-(7-oxo-2-azepanyl)hexyl]ammonium; decanedioate IUPAC Name: (11-azaniumyl-5-carboxy-1-hydroxy-1-oxoundecan-6-yl)azanium; [6-azaniumyl-1-(7-oxoazepan-2-yl)hexyl]azanium; decanedioate Traditional Name: (6-ammonio-7-carboxy-11-hydroxy-11-keto-undecyl)ammonium; [6-ammonio-1-(7-ketoazepan-2-yl)hexyl]ammonium; sebacate Formula: C44H85N5O13 MolecularWeight: 892.1714

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)NC(C1)C(CCCCC[NH3+])[NH3+].C(CCCCC(=O)[O-])CCCC(=O)[O-].C(CCCCC(=O)[O-])CCCC(=O)[O-].C(CCC(C(CCCC(=O)O)C(=O)O)[NH3+])CC[NH3+]

Isomeric SMILES

C1CCC(=O)NC(C1)C(CCCCC[NH3+])[NH3+].C(CCCCC(=O)[O-])CCCC(=O)[O-].C(CCCCC(=O)[O-])CCCC(=O)[O-].C(CCC(C(CCCC(=O)O)C(=O)O)[NH3+])CC[NH3+]

InChI

InChI=1S/C12H25N3O.C12H24N2O4.2C10H18O4/c13-9-5-1-2-6-10(14)11-7-3-4-8-12(16)15-11;13-8-3-1-2-6-10(14)9(12(17)18)5-4-7-11(15)16;2*11-9(12)7-5-3-1-2-4-6-8-10(13)14/h10-11H,1-9,13-14H2,(H,15,16);9-10H,1-8,13-14H2,(H,15,16)(H,17,18);2*1-8H2,(H,11,12)(H,13,14)